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Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)

mPW1PW91/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3270 3101   21 A   3080 A1
2 A 3191 3026   14 A   3012 A1
3 A 3180 3016   4 A   3012 A1
4 A 3055 2897   -3 A   2900 A1
5 A 1756 1665   21 A   1644 A1
6 A 1504 1426   -7 A   1433 A1
7 A 1471 1395   -18 A   1413 A1
8 A 1336 1267   -28 A   1295 A1
9 A 1281 1215   -48 A   1263 A2
10 A 1101 1044   -76 A   1120 A1
11 A 1043 989   -6 A   995 A2
12 A 951 901   -17 A   918 A2
13 A 926 879   3 A   876 A1
14 A 687 652   90 A   562 A2
15 A 373 354   -67 A   421 A1
16 A 298 283   146 A   137 A2
17 A 88 83   -19 A   102 A1
18 A 3270 3101   21 B   3080 B1
19 A 3190 3025   13 B   3012 B1
20 A 3180 3015   3 B   3012 B1
21 A 3101 2941   -41 B   2982 B2
22 A 1743 1653   13 B   1640 B1
23 A 1476 1400   -13 B   1413 B1
24 A 1349 1279   -35 B   1314 B1
25 A 1319 1251   -29 B   1280 B1
26 A 1188 1127   67 B   1060 B1
27 A 1045 991   -4 B   995 B1
28 A 987 936   -59 B   995 B2
29 A 949 900   -20 B   920 B2
30 A 905 859   99 B   760 B2
31 A 617 585   -136 B   721 B2
32 A 455 431   10 B   421 B1
33 A 103 98   -233 B   331 B2
The calculated vibrational frequencies were scaled by 0.9483

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.